Natural Product: NPC160588

Natural Product ID:  NPC160588
Common Name:   (3S,6R)-6-Bromo-3-Bromomethyl-3,7-Dichloro-7-Methyl-Oct-1-Ene
IUPAC Name:   (3S,6R)-6-bromo-3-(bromomethyl)-3,7-dichloro-7-methyloct-1-ene
Synonyms:  
Molecular Formula:   C10H16Br2Cl2
Standard InCHIKey:  OGRGXGGBTRUIDS-PSASIEDQSA-N
Standard InCHI:  InChI=1S/C10H16Br2Cl2/c1-4-10(14,7-11)6-5-8(12)9(2,3)13/h4,8H,1,5-7H2,2-3H3/t8-,10-/m1/s1
Canonical SMILES:  BrC[C@](CC[C@H](C(Cl)(C)C)Br)(C=C)Cl
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO32563 portieria hornemannii Species Rhizophyllidaceae Eukaryota PMID[7996553]
NPO32563 portieria hornemannii Species Rhizophyllidaceae Eukaryota Madagascar PMID[16643029]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2752 Individual Protein DNA (cytosine-5)-methyltransferase 1 Homo sapiens Activity = 21.9 nM 10.6019/CHEMBL1201861
NPT3804 Cell Line Human Tumor Cell lines LC50 > 100000 nM 19654408
NPT3804 Cell Line Human Tumor Cell lines GI50 = 26100 nM 19654408
NPT3804 Cell Line Human Tumor Cell lines TGI = 77000 nM 19349520

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC160588 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9268 High Similarity NPC99746
0.9 High Similarity NPC51086
0.8571 High Similarity NPC474773
0.8571 High Similarity NPC180409
0.75 Intermediate Similarity NPC469969
0.75 Intermediate Similarity NPC107849
0.7111 Intermediate Similarity NPC259702
0.7045 Intermediate Similarity NPC55269
0.6909 Remote Similarity NPC183031
0.6667 Remote Similarity NPC101811
0.6545 Remote Similarity NPC469962
0.6538 Remote Similarity NPC469971
0.6441 Remote Similarity NPC52966
0.6341 Remote Similarity NPC16561
0.625 Remote Similarity NPC469967
0.6222 Remote Similarity NPC201753
0.6 Remote Similarity NPC110214
0.5692 Remote Similarity NPC301725
0.5686 Remote Similarity NPC473533

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC160588 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
NPD

Structure

External Identifiers

PubChem CID   392489
ChEMBL   CHEMBL139528
ZINC  

Physicochemical Properties

Molecular Weight:  363.90
ALogP:  4.2117
MLogP:  2.12
XLogP:  5.291
# Rotatable Bonds:  12
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  14

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Similar NPs/Drugs